Triphosphoric acid

Targets (1)

Identification

Name
Triphosphoric acid
Accession Number
DB03896  (EXPT00188)
Type
Small Molecule
Groups
Experimental
Description

Used as water softener, peptizing agent, emulsifier & dispersing agent; ingredient of cleansers; meat preservative.

Structure
Thumb
3D
Similar Structures
Synonyms
  • acide triphosphorique
  • catena-triphosphoric acid
  • Inorganic triphosphate
  • Triphosphorsäure
  • tripolyphosphoric acid
Categories
Not Available
UNII
NU43IAG5BC
CAS number
10380-08-2
Weight
Average: 257.955
Monoisotopic: 257.909555916
Chemical Formula
H5O10P3
InChI Key
UNXRWKVEANCORM-UHFFFAOYSA-N
InChI
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)
IUPAC Name
{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid
SMILES
OP(O)(=O)OP(O)(=O)OP(O)(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPoly(A) polymerase alphaNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Hyperphenylalaniemia Due to Guanosine Triphosphate Cyclohydrolase DeficiencyDisease
Segawa SyndromeDisease
Adenosylcobalamin Salvage from CobinamideMetabolic
Pterine BiosynthesisMetabolic
DOPA-Responsive DystoniaDisease
Hyperphenylalaninemia Due to DHPR-DeficiencyDisease
Pterine BiosynthesisMetabolic
Hyperphenylalaninemia Due to 6-Pyruvoyltetrahydropterin Synthase Deficiency (ptps)Disease
Sepiapterin Reductase DeficiencyDisease
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0012282
KEGG Compound
C00536
PubChem Compound
983
PubChem Substance
46507939
ChemSpider
958
ChEBI
39949
ChEMBL
CHEMBL1230191
HET
3PO
Wikipedia
Triphosphoric_acid
PDB Entries
1cul / 1f5a / 1wpl / 2hpm / 2px8 / 3ci3 / 3otb / 3tvl / 4odj / 4tnx …
show 10 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
logP-1.9ChemAxon
pKa (Strongest Acidic)0.89ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area170.82 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity36.4 m3·mol-1ChemAxon
Polarizability14.67 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9477
Blood Brain Barrier+0.9518
Caco-2 permeable-0.8422
P-glycoprotein substrateNon-substrate0.81
P-glycoprotein inhibitor INon-inhibitor0.9491
P-glycoprotein inhibitor IINon-inhibitor0.9675
Renal organic cation transporterNon-inhibitor0.9541
CYP450 2C9 substrateNon-substrate0.8034
CYP450 2D6 substrateNon-substrate0.8493
CYP450 3A4 substrateNon-substrate0.7389
CYP450 1A2 substrateNon-inhibitor0.9279
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9272
CYP450 2C19 inhibitorNon-inhibitor0.9062
CYP450 3A4 inhibitorNon-inhibitor0.9365
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9741
Ames testNon AMES toxic0.8874
CarcinogenicityCarcinogens 0.5815
BiodegradationNot ready biodegradable0.7265
Rat acute toxicity2.2294 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9111
hERG inhibition (predictor II)Non-inhibitor0.9519
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-2690000000-673654046903650b7152
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fs-5930000000-5eb4974ca8fed7558024
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qa-9500000000-b2404c5ea6e713839384
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-7ab59c02dffe21b7a604
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9270000000-61dc72f8bf5e400f3882
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-6a7c993cb33cf4d5fedd

Taxonomy

Description
This compound belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.
Kingdom
Inorganic compounds
Super Class
Homogeneous non-metal compounds
Class
Non-metal oxoanionic compounds
Sub Class
Non-metal phosphates
Direct Parent
Non-metal phosphates
Alternative Parents
Inorganic oxides
Substituents
Non-metal phosphate / Inorganic oxide
Molecular Framework
Not Available
External Descriptors
phosphorus oxoacid, acyclic phosphorus acid anhydride (CHEBI:39949)

Targets

Details1. Poly(A) polymerase alpha
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Rna binding
Specific Function
Polymerase that creates the 3'-poly(A) tail of mRNA's. Also required for the endoribonucleolytic cleavage reaction at some polyadenylation sites. May acquire specificity through interaction with a ...
Gene Name
PAPOLA
Uniprot ID
P51003
Uniprot Name
Poly(A) polymerase alpha
Molecular Weight
82841.78 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:42